Information card for entry 2206002

Structure parameters

• Chemical name: 2-(2,4-Dihydroxybenzoyl)benzoic acid
• Formula: C14 H10 O5
• Calculated formula: C14 H10 O5
• SMILES: O=C(O)c1c(cccc1)C(=O)c1c(O)cc(O)cc1
• Title of publication: 2-(2,4-Dihydroxybenzoyl)benzoic acid
• Authors of publication: Li, Yang; Ge, Feng-Yan; Chen, Li-Gong; Dong, Chuan-Ming; Yan, Xi-Long; Duan, Er-Hong; Zeng, Tao; Zhang, Yue-Cheng; Bai, Guo-Yi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1769 - o1770
• a: 10.331 ± 0.003 Å
• b: 11.628 ± 0.004 Å
• c: 11.64 ± 0.004 Å
• α: 90°
• β: 116.034 ± 0.005°
• γ: 90°
• Cell volume: 1256.4 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes